Xenematide F
| Internal ID | 1e923dbd-810e-4519-9e5a-8f7ee23248a4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[(2R,3S,6S,9R)-9-(1H-indol-3-ylmethyl)-2-methyl-6-(2-methylpropyl)-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]-2-phenylacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H39N5O6/c1-19(2)15-25-31(41)35-26(17-22-18-34-24-12-8-7-11-23(22)24)30(40)33-14-13-28(39)43-20(3)29(32(42)36-25)37-27(38)16-21-9-5-4-6-10-21/h4-12,18-20,25-26,29,34H,13-17H2,1-3H3,(H,33,40)(H,35,41)(H,36,42)(H,37,38)/t20-,25+,26-,29+/m1/s1 |
| InChI Key | YCKMPIISCAOLAN-DPSAIFGTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H39N5O6 |
| Molecular Weight | 589.70 g/mol |
| Exact Mass | 589.29003398 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8792 | 87.92% |
| Caco-2 | - | 0.8545 | 85.45% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4820 | 48.20% |
| OATP2B1 inhibitior | + | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.6867 | 68.67% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9850 | 98.50% |
| P-glycoprotein inhibitior | + | 0.8386 | 83.86% |
| P-glycoprotein substrate | + | 0.7408 | 74.08% |
| CYP3A4 substrate | + | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8318 | 83.18% |
| CYP3A4 inhibition | - | 0.6338 | 63.38% |
| CYP2C9 inhibition | - | 0.8117 | 81.17% |
| CYP2C19 inhibition | - | 0.7819 | 78.19% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.8825 | 88.25% |
| CYP2C8 inhibition | - | 0.6111 | 61.11% |
| CYP inhibitory promiscuity | - | 0.5848 | 58.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5861 | 58.61% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9600 | 96.00% |
| Skin irritation | - | 0.7995 | 79.95% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8465 | 84.65% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8052 | 80.52% |
| Acute Oral Toxicity (c) | III | 0.6022 | 60.22% |
| Estrogen receptor binding | + | 0.7134 | 71.34% |
| Androgen receptor binding | + | 0.6391 | 63.91% |
| Thyroid receptor binding | + | 0.5960 | 59.60% |
| Glucocorticoid receptor binding | + | 0.6731 | 67.31% |
| Aromatase binding | - | 0.5844 | 58.44% |
| PPAR gamma | + | 0.7796 | 77.96% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8333 | 83.33% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.63% | 92.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.58% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.27% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.66% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.41% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.35% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.33% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.85% | 83.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.73% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.99% | 96.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.91% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.62% | 96.47% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.35% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.89% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 145720709 |
| LOTUS | LTS0225558 |
| wikiData | Q105346340 |